imazalil_CONF33_water

Title:	imazalil_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212487
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF33_water
Cl	-0.549237	-1.008697	-2.153127
Cl	4.007248	-2.069566	0.423866
O	-0.780206	2.589501	0.316930
N	-2.353522	-0.668981	0.717789
N	-3.300976	-2.436415	-0.202008
C	-0.999459	1.253248	-0.053060
C	-2.029398	0.717783	0.948415
C	0.273651	0.437494	-0.001938
C	0.547223	-0.610415	-0.873466
C	1.202005	0.689732	1.005126
C	-1.674225	-1.761318	1.185853
C	-3.303617	-1.131944	-0.123565
C	-0.076545	3.342847	-0.641689
C	1.690142	-1.387626	-0.755695
C	2.352770	-0.064327	1.148278
C	2.582735	-1.103873	0.261565
C	-2.277290	-2.839251	0.611218
C	0.132363	4.738237	-0.166913
C	-0.264056	5.243016	0.993999
H	-1.434087	1.205879	-1.059640
H	-1.650947	0.824105	1.965566
H	-2.945005	1.304033	0.871971
H	1.023400	1.499302	1.700765
H	-0.854640	-1.678974	1.879913
H	-3.980602	-0.468307	-0.639154
H	0.902650	2.896368	-0.863649
H	-0.622580	3.361229	-1.595891
H	1.874701	-2.198992	-1.445486
H	3.053899	0.156136	1.940647
H	-2.031344	-3.880391	0.747088
H	0.667562	5.365314	-0.872297
H	-0.057948	6.274848	1.245267
H	-0.800415	4.665191	1.734666

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.731585
Cl2	C16	1.728624
O3	C13	1.407700
O3	C6	1.403758
N4	C7	1.442692
N4	C11	1.368842
N4	C12	1.350886
N5	C17	1.368045
N5	C12	1.306830
C6	C7	1.533118
C6	C8	1.512904
C6	H20	1.097428
C7	H21	1.090470
C7	H22	1.089894
C8	C10	1.392711
C8	C9	1.390150
C9	C14	1.387152
C10	C15	1.383242
C10	H23	1.082228
C11	C17	1.362289
C11	H24	1.077135
C12	H25	1.079145
C13	C18	1.488680
C13	H27	1.099542
C13	H26	1.098832
C14	C16	1.382771
C14	H28	1.080828
C15	C16	1.385568
C15	H29	1.080756
C17	H30	1.078389
C18	C19	1.326524
C18	H31	1.085002
C19	H32	1.081801
C19	H33	1.081735

Solvation input


CPCM Dielectric	-0.02885107Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09645552	Eh
Nuclear Repulsion	1687.90934990	Eh
Electronic Energy	-3335.00580542	Eh
One Electron Energy	-5611.95936667	Eh
Two Electron Energy	2276.95356125	Eh
Potential Energy	-3289.69522429	Eh
Kinetic Energy	1642.59876877	Eh
Virial Ratio	2.00273815
Dispersion correction	-0.018498981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18103	12.12455	0.94352
y	22.33159	-20.16917	2.16242
z	7.62186	-7.03009	0.59177
μ [Debye]			6.18263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09645552	Eh
Final Single Point Energy	-1647.1149545
CPCM Dielectric	-0.02885107	Eh
Nuclear Repulsion	1687.9093499	Eh
Dispersion correction	-0.018498981	Eh

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